1-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 825153
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H26N6O/c1-19(2,3)17-21-10-13-11-25(12-15(13)22-17)18-20-7-4-16(23-18)24-8-5-14(26)6-9-24/h4,7,10,14,26H,5-6,8-9,11-12H2,1-3H3
• InChIKey: KOBLYDWIJVQWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-[2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9301102
• LogD (pH = 7.4): 2.904204
• Log P: 2.9987729
• 摩尔折射率: 103.1994 cm^3
• 极化性: 37.962147 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.02
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3